Computation of X-Ray Photoelectron Spectroscopy via a Real-time Cumulant Approach

Via a real-time, cumulant based approach, the X-Ray Photoelectron Spectrum (XPS) for molecular C60 Buckminsterfullerene, Nickel, Iron, and Cobalt are computed. Good agreement with experiment is found in the case of C60. We also use this approach to compute quasi-particle peak shifts and weights. We find that in the case of the transition metals, the analytic calculation appears to be an overestimate of satellite weight when compared to direct integration of the spectral functions.